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Er3Ni6H

Alexandria ALEX

Alex-ID: agm007649987 · Space group: R-3m (#166)

Basic Information

Formula
Er3Ni6H
Alex-ID
agm007649987
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
154.52
ų
Cell a
7.0002
Å
Cell b
7.0002
Å
Cell c
7.0002
Å
α angle
44.72
°
β angle
44.72
°
γ angle
44.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Ni6H
Er
3.00 · 30.0%
Ni
6.00 · 60.0%
H
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2641
eV/atom
Formation energy
-0.2467
eV/atom
Corrected total energy
-54.0985
eV
Raw total energy
-54.0985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2647
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_7_spg12

Decomposition

ErNi2 ErNi3 ErH2

Computed at

2024-06-24 12:11:41.580418

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007649987).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm007649987
data_agm007649987
_cell_length_a     7.00016
_cell_length_b     7.00016
_cell_length_c     7.00016
_cell_angle_alpha  44.72473
_cell_angle_beta   44.72473
_cell_angle_gamma  44.72473
_cell_volume       154.51645
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Er1 Er 0.74724 0.74724 0.74724 1.00000
  Er2 Er 0.25276 0.25276 0.25276 1.00000
  Er3 Er 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.78397 0.28015 0.28015 1.00000
  Ni2 Ni 0.28015 0.28015 0.78397 1.00000
  Ni3 Ni 0.28015 0.78397 0.28015 1.00000
  Ni4 Ni 0.71985 0.21603 0.71985 1.00000
  Ni5 Ni 0.71985 0.71985 0.21603 1.00000
  Ni6 Ni 0.21603 0.71985 0.71985 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
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